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| 172220-84-7

中文名称
——
中文别名
——
英文名称
——
英文别名
——
化学式
CAS
172220-84-7
化学式
C17H37Br2IrOP2
mdl
——
分子量
671.456
InChiKey
NTXNJTNBNSYKQA-UHFFFAOYSA-L
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    None
  • 重原子数:
    None
  • 可旋转键数:
    None
  • 环数:
    None
  • sp3杂化的碳原子比例:
    None
  • 拓扑面积:
    None
  • 氢给体数:
    None
  • 氢受体数:
    None

反应信息

  • 作为产物:
    描述:
    四氢呋喃 为溶剂, 以80%的产率得到
    参考文献:
    名称:
    由(氧杂戊二烯基)金属前体合成新的金属呋喃家族
    摘要:
    Treatment of ((1,2,5-eta)-4-methyl-5-oxapentadienyl)Ir(PMe(3))(3) (1) with HBF4 . OEt(2) leads to protonation at carbon C3 and production of [((1,2,5-eta)-4-methyl-5-oxapenta-1,4-diene)Ir(PMe(3))(3)](BF4-)-B-+ (4) At room temperature, this species rearranges to the iridafuran complex [fac-CH3C - CH - C(CH3)- O - Ir(PMe(3))(3)(H)](BF4-)-B-+ (5). Similar treatment of the five-membered iridacycle, mer-CH2=CCH=C(CH3)OIr(PMe(3))(3)(H) (3) with HBF4 . OEt(2) results in direct electrophilic attack at carbon Gland production of the mer isomer of 5, [mer-CH3C - CH - C(CH3)- O - Ir(PMe(3))(3)(H)](BF4-)-B-+ (6) In the tris(PEt(3)) reaction system, treat ment of the six-membered ring compound, mer-CH=CHCH=C(CH3)OIr(PEt(3))(3)(H) (7), With HBF4 . OEt(2) leads to protonation at C3 and production of [mer-CH=CHCH2C(CH3)=OIr(PEt(3))(3)(H)](BF4-)-B-+ (9). Upon heating in tetrahydrofuran at reflux, this species rearranges to the iridafuran complex, [mer-CH3C - CH - C(CH3)- O - Ir(PEt(3))(3)(H)](BF4-)-B-+ (10). Protonation of the five-membered-ring compound, mer-CH2=CCH=C(CH3)OIr(PEt(3))(3)(H) (8), With HBF4 . OEt(2) also produces iridafuran 10 via direct electrophilic addition to C1. Excess I-2 reacts with compound 10 exclusively at the metal center to produce the neutral diiodide compound, trans-CH3C - CH - C(CH3)- O - Ir(PEt(3))(2)(I)(2) (11), while excess Br-2 reacts with 10 at both the iridium center and C3 of the ring to form the electrophilic aromatic substitution product, trans-CH3C - C(Br)- C(CH3)- O - Ir(PEt(3))(2)(BT)(2) (12). Molecular structures of [mer-CH3C - CH - C(CH3)- O - Ir(PEt(3))(3)(H)](PF6-)-P-+ (the PF6- salt of 10), trans-CH3C - CH - C(CH3)- O - Ir(PEt(3))(2)(I)(2) (11), and trans-CH3C - C(Br)- C(CH3)- O - Ir(PEt(3))(2)(Br)(2) (12) have been determined by single-crystal X-ray diffraction studies.
    DOI:
    10.1021/om00011a035
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